A qualitative failure of B3LYP for textbook organic reactions

Nicolas Chéron, Denis Jacquemin, Paul Fleurat-Lessard
  • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry
  • DOI: 10.1039/c2cp40438a

A qualitative failure of B3LYP for organic reactions

What is it about?

Most theoretical studies are now done with the so-called "Density Functional Therory". Choosing the functional is not always easy, and we show here that the widely used B3LYP functional can give a wrong mechanism even for simple organic reactions.

The following have contributed to this page: Paul Fleurat-Lessard